ChemSpider 2D Image | (3S,3'R,5R)-6,7,7',8'-Tetradehydro-5,6-dihydro-beta,beta-carotene-3,3',5-triol | C40H54O3

(3S,3'R,5R)-6,7,7',8'-Tetradehydro-5,6-dihydro-β,β-carotene-3,3',5-triol

  • Molecular FormulaC40H54O3
  • Average mass582.855 Da
  • Monoisotopic mass582.407288 Da
  • ChemSpider ID9723546

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 4 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(3S,3'R,5R)-6,7,7',8'-Tetradehydro-5,6-dihydro-β,β-carotene-3,3',5-triol [ACD/IUPAC Name]
(3S,3'R,5R)-6,7,7',8'-Tétradéhydro-5,6-dihydro-β,β-carotène-3,3',5-triol [French] [ACD/IUPAC Name]
(3S,3'R,5R)-6,7,7',8'-Tetradehydro-5,6-dihydro-β,β-carotin-3,3',5-triol [German] [ACD/IUPAC Name]
β,β-Carotene-3,3',5-triol, 6,7,7',8'-tetradehydro-5,6-dihydro-, (3S,3'R,5R)- [ACD/Index Name]
(3S,5R,3'R)-6,7,7',8'-tetradehydro-β,β-carotene-3,5,3'-triol
7',8'-didehydrodeepoxyneoxanthin

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 733.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 122.1±6.0 kJ/mol
Flash Point: 283.1±27.5 °C
Index of Refraction: 1.570
Molar Refractivity: 183.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 10.49
ACD/LogD (pH 5.5): 9.21
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2445706.75
ACD/LogD (pH 7.4): 9.21
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2445706.75
Polar Surface Area: 61 Å2
Polarizability: 72.7±0.5 10-24cm3
Surface Tension: 40.6±5.0 dyne/cm
Molar Volume: 558.7±5.0 cm3

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